2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C23H28IN5 — CID 111558340

About 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111558340) has the molecular formula C23H28IN5 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111558340
• Molecular Formula: C23H28IN5
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC1CC1c1ccccc1.I
• InChI: InChI=1S/C23H27N5.HI/c1-24-23(26-17-20-16-22(20)19-6-3-2-4-7-19)25-14-12-18-8-10-21(11-9-18)28-15-5-13-27-28;/h2-11,13,15,20,22H,12,14,16-17H2,1H3,(H2,24,25,26);1H
• InChIKey: FTDKXFXPPVSRBD-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111558340) is 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC1CC1c1ccccc1.I.

What is the InChIKey of 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is FTDKXFXPPVSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5.HI/c1-24-23(26-17-20-16-22(20)19-6-3-2-4-7-19)25-14-12-18-8-10-21(11-9-18)28-15-5-13-27-28;/h2-11,13,15,20,22H,12,14,16-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?

2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(2-phenylcyclopropyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111558340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).